(1S)-1-[(2S,4aS,4bR,5R,8aS,10aS)-5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]ethane-1,2-diol
| Internal ID | 05356643-f359-4c06-8f46-47723ecc069f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S)-1-[(2S,4aS,4bR,5R,8aS,10aS)-5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]ethane-1,2-diol |
| SMILES (Canonical) | CC1(CCC(C2(C1CCC3C2CCC(C3)(C)C(CO)O)C)O)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)[C@@H](CO)O |
| InChI | InChI=1S/C20H36O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h13-17,21-23H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,19-,20+/m0/s1 |
| InChI Key | OLKPKALQBHGRME-VQNHDKCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (1S)-1-[(2S,4aS,4bR,5R,8aS,10aS)-5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]ethane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9795a040-815f-11ee-b290-87dc20170104.jpg "2D Structure of (1S)-1-[(2S,4aS,4bR,5R,8aS,10aS)-5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]ethane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.24% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.15% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.96% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.81% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.25% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.30% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.86% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.72% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.09% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.79% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.20% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.11% | 91.03% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.19% | 95.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.16% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.08% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.07% | 96.43% |
| PubChem | 162947272 |
| LOTUS | LTS0131719 |
| wikiData | Q105194010 |